3,3-difluoro-4,4-dimethylhex-5-en-2-one

C8H12F2O — CID 11084183

IUPAC3,3-difluoro-4,4-dimethylhex-5-en-2-one
SMILESC=CC(C)(C)C(F)(F)C(C)=O
InChIInChI=1S/C8H12F2O/c1-5-7(3,4)8(9,10)6(2)11/h5H,1H2,2-4H3
InChIKeyJDXXUFOTDIQJLR-UHFFFAOYSA-N
MW162.18 g/mol
LogP2.42
Rot. Bonds3

About 3,3-difluoro-4,4-dimethylhex-5-en-2-one

3,3-difluoro-4,4-dimethylhex-5-en-2-one (PubChem CID 11084183) has the molecular formula C8H12F2O and a molecular weight of 162.18 g/mol. Its IUPAC name is 3,3-difluoro-4,4-dimethylhex-5-en-2-one.

Molecular Properties

Compound Name3,3-difluoro-4,4-dimethylhex-5-en-2-one
PubChem CID11084183
Molecular FormulaC8H12F2O
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name3,3-difluoro-4,4-dimethylhex-5-en-2-one
SMILESC=CC(C)(C)C(F)(F)C(C)=O
InChIInChI=1S/C8H12F2O/c1-5-7(3,4)8(9,10)6(2)11/h5H,1H2,2-4H3
InChIKeyJDXXUFOTDIQJLR-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4,4-dimethylhex-5-en-2-one?
The IUPAC name of 3,3-difluoro-4,4-dimethylhex-5-en-2-one (CID 11084183) is 3,3-difluoro-4,4-dimethylhex-5-en-2-one.
What is the SMILES notation for 3,3-difluoro-4,4-dimethylhex-5-en-2-one?
The canonical SMILES for 3,3-difluoro-4,4-dimethylhex-5-en-2-one is C=CC(C)(C)C(F)(F)C(C)=O.
What is the InChIKey of 3,3-difluoro-4,4-dimethylhex-5-en-2-one?
The InChIKey is JDXXUFOTDIQJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O/c1-5-7(3,4)8(9,10)6(2)11/h5H,1H2,2-4H3.
What are the key properties of 3,3-difluoro-4,4-dimethylhex-5-en-2-one?
3,3-difluoro-4,4-dimethylhex-5-en-2-one has a molecular weight of 162.18 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4,4-dimethylhex-5-en-2-one is sourced from PubChem (CID 11084183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).